Integrated in silico investigation of an androstendiol derivative (monoxetanol) as a potential anti-prostate cancer agent: insights from molecular docking, MD simulations, MM/PBSA, ADMET, and DFT analyses.
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| Title: | Integrated in silico investigation of an androstendiol derivative (monoxetanol) as a potential anti-prostate cancer agent: insights from molecular docking, MD simulations, MM/PBSA, ADMET, and DFT analyses. |
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| Authors: | Bekkar Y; Laboratory of Valorisation and Technology of Saharian Resources (VTRS), Department of Process Engineering and Petrochemistry, Faculty of Technology, University of El Oued, 39000 El Oued, Algeria., Elhafnaoui L; Laboratory of Valorisation and Technology of Saharian Resources (VTRS), Department of Process Engineering and Petrochemistry, Faculty of Technology, University of El Oued, 39000 El Oued, Algeria., Al-Masoudi NA; Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq.; Present Address: Constance, Germany., Abdul-Rida NA; Department of Chemistry, College of Science, University of Qadisiyah, Diwanyiah, Iraq., Al-Masoudi WA; Department of Physiology and Chemistry, College of Veterinary, University of Basrah, Basrah, Iraq., Mahdi AM; Najaf Education Directorate, Ministry of Education, Najaf City, Iraq. |
| Source: | In silico pharmacology [In Silico Pharmacol] 2026 May 07; Vol. 14 (2), pp. 134. Date of Electronic Publication: 2026 May 07 (Print Publication: 2026). |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: Springer-Verlag, GmbH Country of Publication: Germany NLM ID: 101623954 Publication Model: eCollection Cited Medium: Print ISSN: 2193-9616 (Print) Linking ISSN: 21939616 NLM ISO Abbreviation: In Silico Pharmacol Subsets: PubMed not MEDLINE |
| Database: | MEDLINE Ultimate |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 42109568 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Integrated in silico investigation of an androstendiol derivative (monoxetanol) as a potential anti-prostate cancer agent: insights from molecular docking, MD simulations, MM/PBSA, ADMET, and DFT analyses. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Bekkar+Y%22">Bekkar Y</searchLink>; Laboratory of Valorisation and Technology of Saharian Resources (VTRS), Department of Process Engineering and Petrochemistry, Faculty of Technology, University of El Oued, 39000 El Oued, Algeria.<br /><searchLink fieldCode="AU" term="%22Elhafnaoui+L%22">Elhafnaoui L</searchLink>; Laboratory of Valorisation and Technology of Saharian Resources (VTRS), Department of Process Engineering and Petrochemistry, Faculty of Technology, University of El Oued, 39000 El Oued, Algeria.<br /><searchLink fieldCode="AU" term="%22Al-Masoudi+NA%22">Al-Masoudi NA</searchLink>; Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq.; Present Address: Constance, Germany.<br /><searchLink fieldCode="AU" term="%22Abdul-Rida+NA%22">Abdul-Rida NA</searchLink>; Department of Chemistry, College of Science, University of Qadisiyah, Diwanyiah, Iraq.<br /><searchLink fieldCode="AU" term="%22Al-Masoudi+WA%22">Al-Masoudi WA</searchLink>; Department of Physiology and Chemistry, College of Veterinary, University of Basrah, Basrah, Iraq.<br /><searchLink fieldCode="AU" term="%22Mahdi+AM%22">Mahdi AM</searchLink>; Najaf Education Directorate, Ministry of Education, Najaf City, Iraq. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22101623954%22">In silico pharmacology</searchLink> [In Silico Pharmacol] 2026 May 07; Vol. 14 (2), pp. 134. <i>Date of Electronic Publication: </i>2026 May 07 (<i>Print Publication: </i>2026). – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Springer-Verlag%2C+GmbH%22">Springer-Verlag, GmbH </searchLink><i>Country of Publication: </i>Germany <i>NLM ID: </i>101623954 <i>Publication Model: </i>eCollection <i>Cited Medium: </i>Print <i>ISSN: </i>2193-9616 (Print) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2221939616%22">21939616 </searchLink><i>NLM ISO Abbreviation: </i>In Silico Pharmacol <i>Subsets: </i>PubMed not MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=42109568 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s40203-026-00626-3 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 134 Titles: – TitleFull: Integrated in silico investigation of an androstendiol derivative (monoxetanol) as a potential anti-prostate cancer agent: insights from molecular docking, MD simulations, MM/PBSA, ADMET, and DFT analyses. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Bekkar Y – PersonEntity: Name: NameFull: Elhafnaoui L – PersonEntity: Name: NameFull: Al-Masoudi NA – PersonEntity: Name: NameFull: Abdul-Rida NA – PersonEntity: Name: NameFull: Al-Masoudi WA – PersonEntity: Name: NameFull: Mahdi AM IsPartOfRelationships: – BibEntity: Dates: – D: 07 M: 05 Text: 2026 May 07 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 2193-9616 Numbering: – Type: volume Value: 14 – Type: issue Value: 2 Titles: – TitleFull: In silico pharmacology Type: main |
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